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RbAgClF

Alexandria ALEX

Alex-ID: agm005180487 · Space group: P6_3mc (#186)

Basic Information

Formula
RbAgClF
Alex-ID
agm005180487
Elements
4
Sites
8
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
218.04
ų
Cell a
4.3900
Å
Cell b
4.3900
Å
Cell c
13.0639
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAgClF
Rb
2.00 · 25.0%
Ag
2.00 · 25.0%
Cl
2.00 · 25.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0093
eV/atom
Formation energy
-1.8061
eV/atom
Corrected total energy
-27.4349
eV
Raw total energy
-27.4349
eV

Electronic Structure

Indirect band gap
2.1157
eV
Direct band gap
2.1157
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_4_spg186

Decomposition

AgCl RbF

Computed at

2022-07-10 11:41:50.091750

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005180487).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005180487
data_agm005180487
_cell_length_a     4.38999
_cell_length_b     4.38999
_cell_length_c     13.06387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       218.03646
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Rb1 Rb 0.66667 0.33333 0.73281 1.00000
  Rb2 Rb 0.33333 0.66667 0.23281 1.00000
  Ag1 Ag 0.00000 0.00000 0.48751 1.00000
  Ag2 Ag 0.00000 0.00000 0.98751 1.00000
  Cl1 Cl 0.33333 0.66667 0.92797 1.00000
  Cl2 Cl 0.66667 0.33333 0.42797 1.00000
  F1 F 0.00000 0.00000 0.16403 1.00000
  F2 F 0.00000 0.00000 0.66403 1.00000
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